N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C9H14F3N3O — CID 63349878

IUPACN-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)C(C)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-5(6(2)13-3)8-14-7(15-16-8)4-9(10,11)12/h5-6,13H,4H2,1-3H3
InChIKeyLVDCHYQZWYFYGM-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.89
Rot. Bonds4

About N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 63349878) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID63349878
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCNC(C)C(C)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-5(6(2)13-3)8-14-7(15-16-8)4-9(10,11)12/h5-6,13H,4H2,1-3H3
InChIKeyLVDCHYQZWYFYGM-UHFFFAOYSA-N
XLogP1.89
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 63349878) is N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CNC(C)C(C)c1nc(CC(F)(F)F)no1.
What is the InChIKey of N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is LVDCHYQZWYFYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-5(6(2)13-3)8-14-7(15-16-8)4-9(10,11)12/h5-6,13H,4H2,1-3H3.
What are the key properties of N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 63349878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).